2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-hydroxy-1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]acetamide

C39H43F5N4O4S — CID 44536431

IUPAC2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-hydroxy-1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]acetamide
SMILESCOCCN1CCC(N(CC2(O)CCN(c3ccc(C(F)(F)F)cc3)CC2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1
InChIInChI=1S/C39H43F5N4O4S/c1-52-22-21-45-17-13-30(14-18-45)48(26-38(51)15-19-46(20-16-38)29-11-9-28(10-12-29)39(42,43)44)35(50)24-47-33-8-3-2-6-31(33)34(49)23-36(47)53-25-27-5-4-7-32(40)37(27)41/h2-12,23,30,51H,13-22,24-26H2,1H3
InChIKeyUVDICRRUXPZVEL-UHFFFAOYSA-N
MW758.85 g/mol
LogP6.56
Rot. Bonds12

About 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-hydroxy-1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]acetamide

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-hydroxy-1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]acetamide (PubChem CID 44536431) has the molecular formula C39H43F5N4O4S and a molecular weight of 758.85 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-hydroxy-1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-hydroxy-1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]acetamide
PubChem CID44536431
Molecular FormulaC39H43F5N4O4S
Molecular Weight758.85 g/mol
Exact Mass758.29
IUPAC Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-hydroxy-1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]acetamide
SMILESCOCCN1CCC(N(CC2(O)CCN(c3ccc(C(F)(F)F)cc3)CC2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1
InChIInChI=1S/C39H43F5N4O4S/c1-52-22-21-45-17-13-30(14-18-45)48(26-38(51)15-19-46(20-16-38)29-11-9-28(10-12-29)39(42,43)44)35(50)24-47-33-8-3-2-6-31(33)34(49)23-36(47)53-25-27-5-4-7-32(40)37(27)41/h2-12,23,30,51H,13-22,24-26H2,1H3
InChIKeyUVDICRRUXPZVEL-UHFFFAOYSA-N
XLogP6.56
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.85
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-hydroxy-1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-hydroxy-1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]acetamide (CID 44536431) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-hydroxy-1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-hydroxy-1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-hydroxy-1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]acetamide is COCCN1CCC(N(CC2(O)CCN(c3ccc(C(F)(F)F)cc3)CC2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1.
What is the InChIKey of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-hydroxy-1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]acetamide?
The InChIKey is UVDICRRUXPZVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F5N4O4S/c1-52-22-21-45-17-13-30(14-18-45)48(26-38(51)15-19-46(20-16-38)29-11-9-28(10-12-29)39(42,43)44)35(50)24-47-33-8-3-2-6-31(33)34(49)23-36(47)53-25-27-5-4-7-32(40)37(27)41/h2-12,23,30,51H,13-22,24-26H2,1H3.
What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-hydroxy-1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]acetamide?
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-hydroxy-1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]acetamide has a molecular weight of 758.85 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-hydroxy-1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 44536431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).